MMsINC Database Search


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MMsINC code: MMs02554958

Type: Neutral
Formula: C₁₃H₁₁NO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1O)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H11NO5S/c15-12-7-2-1-6-11(12)14-20(18,19)10-5-3-4-9(8-10)13(16)17/h1-8,14-15H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5051 kcal/mol

Physical Properties
Molecular Weight: 293.299 g/mol	logS: -2.65417	SlogP: 1.8912	Reactive groups: 0

Topological Properties
Globularity: 0.235038	Sterimol/B1: 2.76268	Sterimol/B2: 3.67488	Sterimol/B3: 4.56172
Sterimol/B4: 7.08572	Sterimol/L: 10.8404

Surface and Volume Properties
Accessible surface: 470.2	Positive charged surface: 241.954	Negative charged surface: 228.246	Volume: 243.125
Hydrophobic surface: 254.764	Hydrophilic surface: 215.436

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02554959
OTAVA-ZINC00317797